CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188955_s0_p7 (2530971)

Formula C₂₁H₃₂N

MW 298.49

InChIKey CPCCZZOEACCXHV-WVHIVZGPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.99

logP 5.7296

PSA 4.44

MR 102.528

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.65731

PM7_Total_Energy_ev -3190.72437

PM7_Electronic_Energy_ev -26422.62616

PM7_Dipole_Debye 13.07221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.846

PM7_LUMO_Energy_ev -3.713

PM7_COSMO_Area_square_ang 385.23

PM7_COSMO_Volue_cubic_ang 437.16

PM7_Electron_Affinity_ev 3.713

PM7_Ionization_Energy_ev 12.846

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -8.2795

PM7_Electronigativity_ev 8.2795

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 7.505761551516478

OPENEYE_Name 1-[(1~{R})-1-phenylundec-2-ynyl]pyrrolidin-1-ium

SMILES C(#CC(c1ccccc1)[NH+]2CCCC2)CCCCCCCC

Canonical_SMILES CCCCCCCCC#C[C@@H](c1ccccc1)[NH+]1CCCC1

InChI 1/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3/p+1/fC21H32N/h22H/q+1

InChI_3D 1S/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:13,15,17,19,20,18,16,14,3,4,5,1,9,10,6,7,2,11,12,8,21,22/E:(10,11)(13,14)(15,16)(18,19)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s9;s10;;s1;s13;s14;s15;s16;s17;s18s19;s2s8;s11s12s21;s3;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:.8104,4.182,0;.0687,3.5113,0;-2.6922,5.0734,0;-3.0019,4.1225,0;-1.7151,5.2862,0;-2.3277,3.3769,0;-1.0409,4.5407,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.7439,9.548,0;1.5521,4.8528,0;6.0022,8.8772,0;2.2938,5.5235,0;5.2605,8.2065,0;3.0355,6.1943,0;4.5189,7.5357,0;3.7772,6.865,0;-.673,2.8406,0;.5008,1.5426,0;-3.0276,5.4442,0;-3.4909,4.0182,0;-1.5623,5.7623,0;-2.4826,2.9015,0;-.5523,4.6471,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.4086,9.9188,0;7.0793,9.1771,0;7.1148,9.8833,0;1.2167,5.2236,0;1.8875,4.4819,0;6.3376,8.5064,0;5.6669,9.2481,0;1.9584,5.8944,0;2.6291,5.1527,0;5.5959,7.8356,0;4.9252,8.5773,0;2.7001,6.5651,0;3.3708,5.8234,0;4.8542,7.1649,0;4.1835,7.9066,0;3.4418,7.2358,0;4.1125,6.4942,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates CHEMBL5188955_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188955_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188955_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188955_s0_p7.sdf

Formula	C₂₁H₃₂N
MW	298.49
InChIKey	CPCCZZOEACCXHV-WVHIVZGPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.99
logP	5.7296
PSA	4.44
MR	102.528
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.65731
PM7_Total_Energy_ev	-3190.72437
PM7_Electronic_Energy_ev	-26422.62616
PM7_Dipole_Debye	13.07221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.846
PM7_LUMO_Energy_ev	-3.713
PM7_COSMO_Area_square_ang	385.23
PM7_COSMO_Volue_cubic_ang	437.16
PM7_Electron_Affinity_ev	3.713
PM7_Ionization_Energy_ev	12.846
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-8.2795
PM7_Electronigativity_ev	8.2795
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	7.505761551516478
OPENEYE_Name	1-[(1~{R})-1-phenylundec-2-ynyl]pyrrolidin-1-ium
SMILES	C(#CC(c1ccccc1)[NH+]2CCCC2)CCCCCCCC
Canonical_SMILES	CCCCCCCCC#C[C@@H](c1ccccc1)[NH+]1CCCC1
InChI	1/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3/p+1/fC21H32N/h22H/q+1
InChI_3D	1S/C21H31N/c1-2-3-4-5-6-7-8-12-17-21(22-18-13-14-19-22)20-15-10-9-11-16-20/h9-11,15-16,21H,2-8,13-14,18-19H2,1H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:13,15,17,19,20,18,16,14,3,4,5,1,9,10,6,7,2,11,12,8,21,22/E:(10,11)(13,14)(15,16)(18,19)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;d6s7;;s9;s9;s10;;s1;s13;s14;s15;s16;s17;s18s19;s2s8;s11s12s21;s3;s4;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:.8104,4.182,0;.0687,3.5113,0;-2.6922,5.0734,0;-3.0019,4.1225,0;-1.7151,5.2862,0;-2.3277,3.3769,0;-1.0409,4.5407,0;-1.3437,3.5823,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;6.7439,9.548,0;1.5521,4.8528,0;6.0022,8.8772,0;2.2938,5.5235,0;5.2605,8.2065,0;3.0355,6.1943,0;4.5189,7.5357,0;3.7772,6.865,0;-.673,2.8406,0;.5008,1.5426,0;-3.0276,5.4442,0;-3.4909,4.0182,0;-1.5623,5.7623,0;-2.4826,2.9015,0;-.5523,4.6471,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;6.4086,9.9188,0;7.0793,9.1771,0;7.1148,9.8833,0;1.2167,5.2236,0;1.8875,4.4819,0;6.3376,8.5064,0;5.6669,9.2481,0;1.9584,5.8944,0;2.6291,5.1527,0;5.5959,7.8356,0;4.9252,8.5773,0;2.7001,6.5651,0;3.3708,5.8234,0;4.8542,7.1649,0;4.1835,7.9066,0;3.4418,7.2358,0;4.1125,6.4942,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	CHEMBL5188955_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188955_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188955_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188955_s0_p7.sdf